CID 44254699

Geodisterol-o-sulfite

Structural Information

Molecular Formula
C28H42O6S
SMILES
C/C=C(\CC[C@@](C)([C@H]1[C@H](C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=C3C=CC(=C4)OS(=O)(=O)O)C)O)O)/C(C)C
InChI
InChI=1S/C28H42O6S/c1-6-18(17(2)3)11-14-28(5,30)26-25(29)16-24-23-9-7-19-15-20(34-35(31,32)33)8-10-21(19)22(23)12-13-27(24,26)4/h6,8,10,15,17,22-26,29-30H,7,9,11-14,16H2,1-5H3,(H,31,32,33)/b18-6+/t22-,23-,24+,25+,26+,27+,28+/m1/s1
InChIKey
BGCSDXFDUOTODX-NMDKGTOKSA-N
Compound name
[(8S,9S,13S,14S,16S,17R)-16-hydroxy-17-[(E,2S)-2-hydroxy-5-propan-2-ylhept-5-en-2-yl]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

506.2702 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 507.27748 221.1
[M+Na]+ 529.25942 222.1
[M-H]- 505.26292 219.9
[M+NH4]+ 524.30402 232.7
[M+K]+ 545.23336 218.0
[M+H-H2O]+ 489.26746 217.8
[M+HCOO]- 551.26840 218.5
[M+CH3COO]- 565.28405 237.5
[M+Na-2H]- 527.24487 220.0
[M]+ 506.26965 221.8
[M]- 506.27075 221.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.